CAS RN: 7499-96-9
Butylbenisothiazolene
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS7499-96-9
- Purity/Analytical Methods: >99.0%
7499-96-9 / 2-butyl-1,1-dioxo-1,2-benzothiazol-3-one
Basic Information
CAS
7499-96-9
Multi CAS
No
Molecular Formula
C11H13NO3S
Molecular Weight
239.290000
Exact Mass
239.061614
InChI
InChI=1S/C11H13NO3S/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)16(12,14)15/h4-7H,2-3,8H2,1H3
InChIKey
OVHVVWXDKDMZQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
59.57
TPSA
54.45
LogP / Solubility
WLOGP
1.63
MLOGP
1.44
XLogP3
1.8
Consensus LogP
1.62
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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